ChemSpider 2D Image | 1-(4-Ethylphenyl)-5-{[1-(4-methylbenzyl)-1H-indol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C29H25N3O3

1-(4-Ethylphenyl)-5-{[1-(4-methylbenzyl)-1H-indol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC29H25N3O3
  • Average mass463.527 Da
  • Monoisotopic mass463.189606 Da
  • ChemSpider ID2751544

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Ethylphenyl)-5-{[1-(4-methylbenzyl)-1H-indol-3-yl]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-5-{[1-(4-methylbenzyl)-1H-indol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-(4-Éthylphényl)-5-{[1-(4-méthylbenzyl)-1H-indol-3-yl]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-ethylphenyl)-5-[[1-[(4-methylphenyl)methyl]-1H-indol-3-yl]methylene]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 136.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7951.13
ACD/KOC (pH 5.5): 21513.20
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5259.33
ACD/KOC (pH 7.4): 14230.03
Polar Surface Area: 71 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 372.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  811.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-020  (Modified Grain method)
    Subcooled liquid VP: 1.54E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01648
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8594e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -15.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6362
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0251  (months      )
   Biowin4 (Primary Survey Model) :   3.0419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6234
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0585
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.05E-014 Pa (1.54E-016 mm Hg)
  Log Koa (Koawin est  ): 21.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+008 
       Octanol/air (Koa) model:  7.4E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9294 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.037E+006
      Log Koc:  6.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.692 (BCF = 4915)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+014  hours   (1.29E+013 days)
    Half-Life from Model Lake : 3.379E+015  hours   (1.408E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0161          1.29         1000       
   Water     4.16            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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